(2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C33H49N3O3S — CID 146923914

About (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 146923914) has the molecular formula C33H49N3O3S and a molecular weight of 567.84 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• PubChem CID: 146923914
• Molecular Formula: C33H49N3O3S
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.35
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• SMILES: C=C(CCN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1
• InChI: InChI=1S/C33H49N3O3S/c1-7-27(37)19-26(21-32-34-29-14-13-25(22(2)3)20-31(29)40-32)33(39)35-28(24-11-9-8-10-12-24)15-16-30(38)23(4)17-18-36(5)6/h13-14,20,22,24,26,28H,4,7-12,15-19,21H2,1-3,5-6H3,(H,35,39)/t26-,28+/m0/s1
• InChIKey: ADSCMXOODWNXDC-XTEPFMGCSA-N
• XLogP: 6.87
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 146923914) is (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is C=C(CCN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is ADSCMXOODWNXDC-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H49N3O3S/c1-7-27(37)19-26(21-32-34-29-14-13-25(22(2)3)20-31(29)40-32)33(39)35-28(24-11-9-8-10-12-24)15-16-30(38)23(4)17-18-36(5)6/h13-14,20,22,24,26,28H,4,7-12,15-19,21H2,1-3,5-6H3,(H,35,39)/t26-,28+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

(2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 567.84 g/mol, XLogP of 6.87, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclohexyl-7-(dimethylamino)-5-methylidene-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 146923914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).